GENERAL INFO
Title:
000053622
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35219
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 18 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-880.255333627
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1669
1.5345
-1.3951
6.5063
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.7173
-126.0406
-113.8014
13.7969
-7.0828
-3.2644
JOB
|
Energies
Energy
Value
Units
SCF Done:
-880.255316933
Eh
Zero-point correction
0.316253
Eh
Thermal correction to Energy
0.334616
Eh
Thermal correction to Enthalpy
0.335560
Eh
Thermal correction to Gibbs Free Energy
0.266141
Eh
Sum of electronic and zero-point Energies
-879.939064
Eh
Sum of electronic and thermal Energies
-879.920701
Eh
Sum of electronic and thermal Enthalpies
-879.919756
Eh
Sum of electronic and thermal Free Energies
-879.989176
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8582
22.6415
24.8994
49.2710
71.7362
73.5607
85.4903
94.7517
151.7657
175.5330
189.7604
258.6399
266.2638
301.1061
330.8601
337.8540
367.3860
387.7644
404.7845
411.1426
451.3606
498.8272
519.7286
576.9837
602.9051
614.3932
626.4954
637.2518
653.5810
696.0969
701.6976
722.7612
725.2143
742.9419
771.2365
772.5034
779.7175
819.8812
840.6688
847.5594
849.7771
855.5824
880.5388
920.3844
958.9702
967.5577
974.0213
979.4965
988.3395
995.1477
995.8262
999.3372
1012.6288
1021.8123
1037.3842
1040.6330
1056.6470
1067.5904
1085.2898
1106.7172
1119.7128
1139.7914
1174.3737
1187.8111
1195.0732
1212.3547
1218.8484
1234.8691
1256.5346
1268.0211
1287.8878
1289.5392
1304.3030
1309.8114
1328.4521
1335.6759
1355.1569
1368.7995
1370.3569
1373.3983
1379.8151
1412.0169
1439.0532
1441.5030
1466.1650
1475.1350
1477.2377
1492.4321
1514.4987
1567.9382
1588.8405
1612.6494
1619.5916
2929.4607
3000.7874
3012.6546
3053.6015
3082.0237
3113.1666
3123.8907
3127.1542
3130.6028
3140.7194
3145.5880
3149.9425
3153.5640
3166.1435
3221.2041
3227.1266
3249.5493
3555.6433
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.1264
1.6740
1.4135
6.5064
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.8583
-127.1478
-113.5675
-14.5540
-7.2310
2.7142
Report data
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